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Computational Chemistry

ISSNs: 2332-5968, 2332-5984
Source type: journal
Alternate name: CC
Fully OA: Yes
DOAJ: No
OpenAlex ID: S4210171744
NBO Population Analysis and Electronic Calculation of Four Azopyridine Ruthenium Complexes by DFT Method
2017 · N’Guessan Kouakou Nobel, Kafoumba Bamba, et al. · Computational Chemistry · 41
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Molecular Modeling and Synthesis of Ethyl Benzyl Carbamates as Possible Ixodicide Activity
2018 · Vázquez-Valadez Víctor Hugo, Hernández-S. Manuel Alejandro, et al. · Computational Chemistry · 37
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SARs Investigation of α-, β-, γ-, δ-, ε-RuCl2(Azpy)2 Complexes as Antitumor Drugs
2016 · Kafoumba Bamba, Ouattara Wawohinlin Patrice, et al. · Computational Chemistry · 35
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Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives
2018 · Affoué Lucie Bédé, Amon Benjamine Assoma, et al. · Computational Chemistry · 32
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Oxidation and Complexation-Based Spectrophotometric Methods for Sensitive Determination of Tartrazine E102 in Some Commercial Food Samples
2016 · Magda M. S. Saleh, Elham Y. Hashem, et al. · Computational Chemistry · 32
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Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP
2013 · Josette Weinberg, Dan A. Lerner · Computational Chemistry · 32
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DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses
2015 · Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, et al. · Computational Chemistry · 31
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Quantum Chemical Studies of Endofullerenes (M@C60) Where M = H2O, Li+, Na+, K+, Be2+, Mg2+, and Ca2+
2014 · Osmair Vital de Oliveira, Arlan da Silva Gonçalves · Computational Chemistry · 31
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Density Functional Theory Study of Exohedral Carbon Atoms Effect on Electrophilicity of Nicotine: Comparative Analysis
2016 · S. Dheivamalar, L. Sugi, et al. · Computational Chemistry · 23
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Catechin and Epicatechin. What’s the More Reactive?
2022 · Essoh Akpa Eugène, N’guessan Boka Robert, et al. · Computational Chemistry · 20
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Computational Analysis of Theacrine, a Purported Nootropic and Energy-Enhancing Nutritional Supplement
2018 · Bradley O. Ashburn, Diana J. Le, et al. · Computational Chemistry · 19
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A Quantum Chemical Screening of Two Imidazole-Chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study
2021 · Fritzgerald Kogge Bine, Numbonui Stanley Tasheh, et al. · Computational Chemistry · 16
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First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube
2017 · Wenyu Wang, Jiangang Xu, et al. · Computational Chemistry · 16
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Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy
2014 · Maria Hr. Vakarelska-Popovska, Zhivko As. Velkov · Computational Chemistry · 15
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On the Accuracy of the Complete Basis Set Extrapolation for Anionic Systems: A Case Study of the Electron Affinity of Methane
2014 · Alejandro Ramírez-Solís · Computational Chemistry · 15
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A Novel Spectrophotometric Method for Determination of Gabapentin in Pharmaceutical Formulations Using 2,5-Dihydroxybenzaldehyde
2014 · Magda S. Saleh, Ahmed K. Youssef, et al. · Computational Chemistry · 15
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DFT Study of Monochlorinated Pyrene Compounds
2014 · Ehab AlShamaileh · Computational Chemistry · 14
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Spin Contamination
2001 · David C. Young · Computational Chemistry · 14
Investigation of the Antioxidant and UV Absorption Properties of 2-(2’-hydroxy-5’-methylphenyl)-benzotriazole and Its Ortho-Substituted Derivatives via DFT/TD-DFT
2021 · Numbonui Stanley Tasheh, Aymard Didier Tamafo Fouegue, et al. · Computational Chemistry · 13
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Determination of Band Structure of Gallium-Arsenide and Aluminium-Arsenide Using Density Functional Theory
2016 · J. A. Owolabi, M. Y. Onimisi, et al. · Computational Chemistry · 12
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Quantum Mechanical Study on the π-π Stacking Interaction and Change in Conformation of Phenolic Systems with Different Intermolecular Rotations
2018 · Ibrahim Ali, Shruti Sharma, et al. · Computational Chemistry · 11
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Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application
2018 · Nyanda Madili, Alexander Pogrebnoi, et al. · Computational Chemistry · 11
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Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies
2021 · Fritzgerald Kogge Bine, Stanley Numbonui Tasheh, et al. · Computational Chemistry · 10
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Computational Stimulation and Experimental Study on Corrosion Inhibition Qualities of Emilia sonchifolia Leaf Extract for Copper (CU131729) in Hydrochloric Acid
2020 · Raphael S. Oguike, Omolara Oni, et al. · Computational Chemistry · 10
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Computational Analysis of a Series of Chlorinated Chalcone Derivatives
2019 · Bradley O. Ashburn · Computational Chemistry · 10
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Works count: 150
Citation count: 815
H-index: 15
I10-index: 26
2yr mean citedness: 0.5
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